1,1-Bis(methylthio)-2-nitroethylene

C4H7NO2S2CAS 13623-94-4165.22 g/mol

Open in Covalent MOL file
SN+OO−S
AlkeneNitroSulfide

Properties

Molecular formula
C4H7NO2S2
Molar mass
165.22 g/mol
Exact mass
164.9918 Da
Melting point
125–126 °C
logP
1.79Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 51 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
13623-94-4
SMILES
CSC(=C[N+](=O)[O-])SC
InChIKey
NXGHEDHQXXXTTP-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO2S2/c1-8-4(9-2)3-5(6)7/h3H,1-2H3

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Names and synonyms

11 names
  • Ethene, 1,1-bis(methylthio)-2-nitro-
  • Ketene, nitro-, dimethyl mercaptole
  • Ethylene, 1,1-bis(methylthio)-2-nitro-
  • 1,1-Bis(methylthio)-2-nitroethene
  • 2,2-Bis(methylthio)-1-nitroethylene
  • 1-Nitro-2,2-bis(methylthio)ethylene
  • 1-Nitro-2,2-bis(methylmercapto)ethylene
  • 1-Nitro-2,2-bis(methylthio)ethene
  • 1,1-Bis(methylsulfanyl)-2-nitroethene
  • NSC 241513
  • (2-Nitroethene-1,1-diyl)bis(methylsulfane)

Work with 1,1-Bis(methylthio)-2-nitroethylene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-Methyl-1-(methylthio)-2-nitroethenamine61832-41-557 % similar Nitroethylene3638-64-040 % similar 1-Methoxy-1-methylamino-2-nitroethylene110763-36-538 % similar N-Nitro-S-methylisothiourea2986-25-632 % similar N,N-Dimethyl-2-nitroethenamine1190-92-732 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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